7-(2-hydroxyethylsulfamoyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

C12H16N2O5S — CID 151735343

IUPAC7-(2-hydroxyethylsulfamoyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
SMILESO=C(O)C1Cc2ccc(S(=O)(=O)NCCO)cc2CN1
InChIInChI=1S/C12H16N2O5S/c15-4-3-14-20(18,19)10-2-1-8-6-11(12(16)17)13-7-9(8)5-10/h1-2,5,11,13-15H,3-4,6-7H2,(H,16,17)
InChIKeyRLKHSODACSQHIE-UHFFFAOYSA-N
MW300.34 g/mol
LogP-0.94
Rot. Bonds5

About 7-(2-hydroxyethylsulfamoyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

7-(2-hydroxyethylsulfamoyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid (PubChem CID 151735343) has the molecular formula C12H16N2O5S and a molecular weight of 300.34 g/mol. Its IUPAC name is 7-(2-hydroxyethylsulfamoyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name7-(2-hydroxyethylsulfamoyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
PubChem CID151735343
Molecular FormulaC12H16N2O5S
Molecular Weight300.34 g/mol
Exact Mass300.08
IUPAC Name7-(2-hydroxyethylsulfamoyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
SMILESO=C(O)C1Cc2ccc(S(=O)(=O)NCCO)cc2CN1
InChIInChI=1S/C12H16N2O5S/c15-4-3-14-20(18,19)10-2-1-8-6-11(12(16)17)13-7-9(8)5-10/h1-2,5,11,13-15H,3-4,6-7H2,(H,16,17)
InChIKeyRLKHSODACSQHIE-UHFFFAOYSA-N
XLogP-0.94
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 5-0.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-7-(propan-2-ylsulfamoyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid;hydrochloride
CID 141182684
methyl 7-(3,3,3-trifluoropropylsulfamoyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
CID 11314566
N-ethyl-3-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
CID 11208994
(3S)-7-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
CID 2733173
(3R)-7-amino-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
CID 18392778
3-(difluoromethyl)-N-propyl-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
CID 11566312
N-butyl-3-(fluoromethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide;hydrochloride
CID 11450546
6-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
CID 70073886
(3R)-N-ethyl-3-(fluoromethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
CID 11312887
azane;1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
CID 175030383
N-(2-hydroxyethyl)-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide
CID 96667560
3-(difluoromethyl)-N-ethyl-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
CID 11566070

Frequently Asked Questions

What is the IUPAC name of 7-(2-hydroxyethylsulfamoyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid?
The IUPAC name of 7-(2-hydroxyethylsulfamoyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid (CID 151735343) is 7-(2-hydroxyethylsulfamoyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid.
What is the SMILES notation for 7-(2-hydroxyethylsulfamoyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid?
The canonical SMILES for 7-(2-hydroxyethylsulfamoyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid is O=C(O)C1Cc2ccc(S(=O)(=O)NCCO)cc2CN1.
What is the InChIKey of 7-(2-hydroxyethylsulfamoyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid?
The InChIKey is RLKHSODACSQHIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O5S/c15-4-3-14-20(18,19)10-2-1-8-6-11(12(16)17)13-7-9(8)5-10/h1-2,5,11,13-15H,3-4,6-7H2,(H,16,17).
What are the key properties of 7-(2-hydroxyethylsulfamoyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid?
7-(2-hydroxyethylsulfamoyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid has a molecular weight of 300.34 g/mol, XLogP of -0.94, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-hydroxyethylsulfamoyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid is sourced from PubChem (CID 151735343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).